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Sr3Br

Alexandria ALEX

Alex-ID: agm005492848 · Space group: Pm-3n (#223)

Basic Information

Formula
Sr3Br
Alex-ID
agm005492848
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
379.48
ų
Cell a
7.2398
Å
Cell b
7.2398
Å
Cell c
7.2398
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Br
Sr
6.00 · 75.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4638
eV/atom
Formation energy
-0.3330
eV/atom
Corrected total energy
-16.1471
eV
Raw total energy
-16.1471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1822
Total magnetisation
1.5885
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

SrBr2 Sr

Computed at

2023-03-18 09:21:38.880971

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005492848).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005492848
data_agm005492848
_cell_length_a     7.23982
_cell_length_b     7.23982
_cell_length_c     7.23982
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       379.47582
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.75000 0.50000 0.00000 1.00000
  Sr2 Sr 0.25000 0.50000 0.00000 1.00000
  Sr3 Sr 0.00000 0.75000 0.50000 1.00000
  Sr4 Sr 0.00000 0.25000 0.50000 1.00000
  Sr5 Sr 0.50000 0.00000 0.25000 1.00000
  Sr6 Sr 0.50000 0.00000 0.75000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.50000 0.50000 1.00000
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